| CAS Number | 1356470-08-0 |
| Catalog Number | AG00HUBF(AGN-PC-0WR9ZA) |
| Chemical Name | 1-Benzenesulfonyl-1H-indole-4-carboxylic acid |
| IUPAC Name | 1-(benzenesulfonyl)indole-4-carboxylic acid |
| InChI | InChI=1S/C15H11NO4S/c17-15(18)13-7-4-8-14-12(13)9-10-16(14)21(19,20)11-5-2-1-3-6-11/h1-10H,(H,17,18) |
| InChI Key | SHPJYYCONNJVMZ-UHFFFAOYSA-N |
| MDL Number | MFCD28404846 |
| Molecular Formula | C15H11NO4S |
| Molecular Weight | 301.3171 |
| SMILES | OC(=O)C1=CC=CC2=C1C=CN2S(=O)(=O)C1=CC=CC=C1 |
| Synonyms | 1356470-08-0,
1-Benzenesulfonyl-1H-indole-4-carboxylic acid,
1-(Phenylsulfonyl)-1H-indole-4-carboxylic acid,
MFCD28404846,
ZINC145093268,
AS-40198,
CS-0060567,
1-Phenylsulfonyl-1H-indole-4-carboxylic acid,
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| Complexity | 492 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 301.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 301.316g/mol |
| Monoisotopic Mass | 301.041g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 84.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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